(E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide

C8H6N2SSe — CID 6391057

IUPAC(E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide
SMILESN#C/C(=C\c1ccc[se]1)C(N)=S
InChIInChI=1S/C8H6N2SSe/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H2,10,11)/b6-4+
InChIKeyAUJWZRITFQTYGT-GQCTYLIASA-N
MW241.18 g/mol
LogP0.94
Rot. Bonds2

About (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide

(E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide (PubChem CID 6391057) has the molecular formula C8H6N2SSe and a molecular weight of 241.18 g/mol. Its IUPAC name is (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide
PubChem CID6391057
Molecular FormulaC8H6N2SSe
Molecular Weight241.18 g/mol
Exact Mass241.94
IUPAC Name(E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide
SMILESN#C/C(=C\c1ccc[se]1)C(N)=S
InChIInChI=1S/C8H6N2SSe/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H2,10,11)/b6-4+
InChIKeyAUJWZRITFQTYGT-GQCTYLIASA-N
XLogP0.94
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(Z)-2-cyano-3-thiophen-2-ylprop-2-enethioamide
CID 679428
(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
CID 24650034
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
(Z)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enethioamide
CID 729911
2-cyano-3-(2-phenylphenyl)prop-2-enethioamide
CID 176980475
2-cyano-3-(3-phenylphenyl)prop-2-enethioamide
CID 176980528
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
CID 163117930
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
CID 778542
2-cyano-6-phenylhex-2-enethioamide
CID 173349545

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide (CID 6391057) is (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide is N#C/C(=C\c1ccc[se]1)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide?
The InChIKey is AUJWZRITFQTYGT-GQCTYLIASA-N. The full InChI is InChI=1S/C8H6N2SSe/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H2,10,11)/b6-4+.
What are the key properties of (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide?
(E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide has a molecular weight of 241.18 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide is sourced from PubChem (CID 6391057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).